LAMMPS (2 Apr 2025 - Development - patch_4Feb2025-645-gba166d42e1-modified)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
  using 1 OpenMP thread(s) per MPI task
# create pure copper system
units metal
lattice fcc 3.75
Lattice spacing in x,y,z = 3.75 3.75 3.75
region box block 0 6 0 6 0 6
create_box 2 box
Created orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  1 by 2 by 2 MPI processor grid

timestep 0.002
create_atoms 1 box
Created 864 atoms
  using lattice units in orthogonal box = (0 0 0) to (22.5 22.5 22.5)
  create_atoms CPU = 0.010 seconds

pair_style eam/alloy
pair_coeff * * AlCu.eam.alloy Cu Al

# Initialize to a high temperature, then cool in npt ensemble
velocity all create 1000.0 6567345
fix 1 all npt temp 300.0 300.0 $(500*dt) iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 $(100*dt)
fix 1 all npt temp 300.0 300.0 1 iso 0.0 0.0 0.2000000000000000111

variable toteng equal "etotal"
fix 2 all ave/moments 5 200 100 v_toteng mean stddev variance skew kurtosis

thermo_style custom step temp press etotal f_2[*]

thermo 100
run 10000
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.6825
  ghost atom cutoff = 8.6825
  binsize = 4.34125, bins = 6 6 6
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair eam/alloy, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes
   Step          Temp          Press          TotEng         f_2[1]         f_2[2]         f_2[3]         f_2[4]         f_2[5]    
         0   1000          -107410.22     -2884.9159      0              0              0              0              0            
       100   492.38014     -134.33622     -2928.6874     -2927.2291      1.7092959      2.9216925      2.5081594      6.099781     
       200   484.82396     -214.26318     -2931.4603     -2928.71        2.0003214      4.0012857      1.3645049      3.3103886    
       300   476.69743      15.78678      -2934.0022     -2930.0515      2.5470901      6.4876682      0.6954232      0.86102766   
       400   482.51415      141.67184     -2936.9347     -2931.4152      3.2681043      10.680505      0.30641098    -0.22337036   
       500   455.45411      2.4424602     -2939.9649     -2932.8397      4.1076295      16.87262       0.10483325    -0.6997127    
       600   455.20054     -6.8170934     -2943.0454     -2934.2947      4.9842257      24.842506      0.018003661   -0.92490336   
       700   429.81168     -75.812923     -2946.0438     -2935.7704      5.8766819      34.53539      -0.019539731   -1.0444564    
       800   428.22097      604.18705     -2948.9285     -2937.2449      6.7522047      45.592268     -0.026384526   -1.1194924    
       900   399.10914     -3622.6904     -2951.7252     -2938.7094      7.6043904      57.826753     -0.019997758   -1.1658244    
      1000   394.62543      7905.9041     -2954.2925     -2940.15        8.4168551      70.84345      -0.0026187371  -1.2004009    
      1100   404.27007     -2565.5508     -2956.9736     -2943.0009      8.3722389      70.094384      0.015852037   -1.2665587    
      1200   368.47178      741.43707     -2959.4264     -2945.8091      8.3127243      69.101386      0.069744698   -1.2412651    
      1300   360.91266     -267.08372     -2961.69       -2948.5981      8.1334656      66.153263      0.1116445     -1.2129213    
      1400   356.74405      158.09093     -2963.8501     -2951.3302      7.8574973      61.740264      0.13825232    -1.1999727    
      1500   335.45696     -71.007783     -2965.8817     -2953.9689      7.5384846      56.82875       0.15915227    -1.1877331    
      1600   331.01199     -454.90004     -2967.7708     -2956.5         7.1862592      51.642321      0.17403957    -1.1840985    
      1700   329.223        2428.4284     -2969.5452     -2958.9073      6.8228029      46.55064       0.19027454    -1.1778276    
      1800   327.61481     -4757.648      -2971.1105     -2961.1863      6.4445074      41.531675      0.20819854    -1.1712539    
      1900   318.18741      2226.7765     -2972.6906     -2963.3396      6.0703365      36.848986      0.22378928    -1.1556732    
      2000   308.79313     -1089.8603     -2974.0899     -2965.3712      5.6913723      32.391718      0.23279863    -1.1445916    
      2100   303.32047      757.53534     -2975.3597     -2967.2741      5.3153102      28.252523      0.23857925    -1.1465858    
      2200   307.41102     -837.97246     -2976.4966     -2969.0433      4.9515105      24.517456      0.25216298    -1.1426077    
      2300   303.01088      1618.29       -2977.5454     -2970.6862      4.593227       21.097734      0.26914071    -1.1356519    
      2400   297.59385     -3233.8282     -2978.4064     -2972.2049      4.235209       17.936995      0.28804295    -1.1332908    
      2500   288.72232      5209.2099     -2979.1999     -2973.5963      3.8804647      15.058006      0.31533205    -1.1258312    
      2600   298.92201     -2193.618      -2979.8873     -2974.8649      3.5301507      12.461964      0.34927897    -1.1048024    
      2700   282.61818      765.88178     -2980.4563     -2976.0148      3.1852407      10.145758      0.3879755     -1.0655899    
      2800   273.63104     -389.49749     -2980.8636     -2977.0468      2.8322558      8.021673       0.4259426     -1.0370247    
      2900   274.12166     -9.2552992     -2981.1421     -2977.9525      2.4816703      6.1586877      0.47721359    -1.0061337    
      3000   279.43592      212.25445     -2981.2716     -2978.7309      2.1328425      4.5490171      0.5532015     -0.94983292   
      3100   291.10071     -1139.205      -2981.2475     -2979.3812      1.7828537      3.1785674      0.66452451    -0.83906914   
      3200   281.53171      3124.6411     -2981.0818     -2979.9003      1.4287164      2.0412304      0.81952022    -0.6386061    
      3300   277.0223      -2795.9494     -2980.7825     -2980.287       1.0830229      1.1729385      1.0186688     -0.26502454   
      3400   284.8443       1587.8876     -2980.3701     -2980.5435      0.76893619     0.59126286     1.1646672      0.27529682   
      3500   281.19        -1143.0785     -2979.8374     -2980.6693      0.54860209     0.30096426     0.79069857    -0.36626891   
      3600   296.58287      1156.4706     -2979.2182     -2980.6646      0.55745952     0.31076112     0.81914175    -0.31895116   
      3700   297.24517     -1888.4993     -2978.5352     -2980.5318      0.77195451     0.59591377     1.0713124     -0.027796216  
      3800   290.81586      3843.3483     -2977.8509     -2980.2819      1.0444771      1.0909324      0.88270245    -0.57339499   
      3900   300.39456     -5584.8386     -2977.0837     -2979.9273      1.3073719      1.7092212      0.65444496    -0.94023014   
      4000   306.15811      3310.0105     -2976.5086     -2979.4859      1.5269967      2.3317191      0.45120199    -1.1665402    
      4100   295.907       -1475.0458     -2975.9096     -2978.9779      1.6878413      2.8488082      0.27738537    -1.2909517    
      4200   322.70162      933.76586     -2975.3867     -2978.425       1.7872637      3.1943116      0.12322364    -1.3421568    
      4300   306.69631     -512.7048      -2974.9324     -2977.8465      1.8221493      3.3202281     -0.016769435   -1.3380921    
      4400   309.23776      226.77219     -2974.5791     -2977.2621      1.788532       3.1988469     -0.14279249    -1.3044784    
      4500   313.15783      508.29785     -2974.3263     -2976.6947      1.6959722      2.8763217     -0.26351575    -1.2425552    
      4600   316.26151     -2043.7571     -2974.1697     -2976.1635      1.5525328      2.4103582     -0.38443906    -1.156175     
      4700   312.27329      1831.682      -2974.1732     -2975.6917      1.3614048      1.8534231     -0.52504872    -1.0383081    
      4800   307.61066     -1476.0019     -2974.2885     -2975.296       1.1354139      1.2891647     -0.69734331    -0.84719677   
      4900   305.73489      1303.4848     -2974.5506     -2974.9905      0.8913743      0.79454814    -0.90609876    -0.50216921   
      5000   309.3774      -1574.6812     -2974.8687     -2974.7812      0.65272109     0.42604482    -1.0613188      0.00291608   
      5100   304.8602       2679.7476     -2975.3082     -2974.6718      0.4727141      0.22345862    -0.75321909    -0.42028824   
      5200   297.54226     -5008.0905     -2975.7443     -2974.6646      0.45797515     0.20974124    -0.66557441    -0.64583954   
      5300   306.18872      4840.4175     -2976.324      -2974.7575      0.61348896     0.3763687     -1.0084709     -0.10258503   
      5400   299.57661     -2513.1706     -2976.8842     -2974.9472      0.83376011     0.69515592    -0.88189118    -0.55222188   
      5500   302.30844      1301.3525     -2977.4539     -2975.2244      1.0486412      1.0996484     -0.65075151    -0.94687541   
      5600   302.11038     -760.79712     -2977.9764     -2975.5765      1.2259535      1.502962      -0.44510538    -1.1709493    
      5700   294.49825      718.67318     -2978.4584     -2975.9844      1.357155       1.8418697     -0.27309672    -1.2848748    
      5800   305.97636     -478.64224     -2978.8638     -2976.429       1.4331646      2.0539608     -0.1197893     -1.3417863    
      5900   291.93868     -419.74179     -2979.2292     -2976.8905      1.4535887      2.1129201      0.024018983   -1.349863     
      6000   289.50667      859.85085     -2979.5018     -2977.3557      1.4249736      2.0305497      0.15271261    -1.3095465    
      6100   305.70118     -933.35917     -2979.6877     -2977.8064      1.3480601      1.8172659      0.27785119    -1.2402584    
      6200   284.37805      1526.0707     -2979.806      -2978.2265      1.2296781      1.5121082      0.40681415    -1.1355005    
      6300   291.08863     -2156.6708     -2979.8064     -2978.6017      1.0733214      1.1520189      0.54137333    -1.0156432    
      6400   295.99073      2819.8245     -2979.7378     -2978.9165      0.8941904      0.79957647     0.7073501     -0.82385123   
      6500   298.06769     -3396.3504     -2979.5428     -2979.1626      0.70228297     0.49320137     0.91043588    -0.48653641   
      6600   301.78514      5496.6525     -2979.2768     -2979.3329      0.51276653     0.26292952     1.0681056     -0.036293782  
      6700   290.80665     -5229.4989     -2978.9177     -2979.4217      0.36990055     0.13682642     0.81466085    -0.37332419   
      6800   296.75761      2401.7807     -2978.5996     -2979.4338      0.34589164     0.11964103     0.65253856    -0.7737558    
      6900   295.77553     -1521.6269     -2978.1619     -2979.3685      0.46007271     0.21166689     1.0427138     -0.013014477  
      7000   303.59015      1530.7255     -2977.7097     -2979.225       0.63320287     0.40094588     0.93012255    -0.45527217   
      7100   297.51038     -3016.4426     -2977.2025     -2979.0103      0.81101521     0.65774567     0.7114444     -0.84465178   
      7200   293.53789      2705.9808     -2976.7651     -2978.7294      0.97512025     0.95085951     0.52979295    -1.0479526    
      7300   301.78809     -1042.1076     -2976.3388     -2978.3998      1.1024575      1.2154126      0.35564664    -1.2137023    
      7400   307.50053      214.56923     -2975.9581     -2978.0341      1.188001       1.4113463      0.20025025    -1.3077784    
      7500   301.98985      281.86495     -2975.6146     -2977.6451      1.2301918      1.5133718      0.063886193   -1.3465506    
      7600   318.37347     -1145.7795     -2975.3473     -2977.2486      1.2295055      1.5116837     -0.066939137   -1.3475567    
      7700   314.94512      4536.9887     -2975.1351     -2976.8564      1.1948121      1.427576      -0.19450637    -1.2864658    
      7800   312.91485     -2980.6408     -2975.0156     -2976.4828      1.1134406      1.2397499     -0.32749726    -1.207718     
      7900   310.06854      2244.3877     -2975.0094     -2976.1462      0.99080702     0.98169854    -0.48336959    -1.0840695    
      8000   308.55007     -2427.1464     -2975.0491     -2975.8566      0.83800849     0.70225823    -0.65822117    -0.89212512   
      8100   323.02796      3187.4728     -2975.2081     -2975.6251      0.66510054     0.44235872    -0.84857729    -0.62984027   
      8200   327.05029     -6447.7875     -2975.3162     -2975.4608      0.49730291     0.24731018    -1.0534735     -0.14095413   
      8300   311.194        4273.1174     -2975.7217     -2975.3642      0.35491458     0.12596436    -0.95967595    -0.04445204   
      8400   290.61931     -2301.019      -2976.0963     -2975.3446      0.31530296     0.09941596    -0.69056625    -0.72257435   
      8500   314.00559      1966.1297     -2976.5206     -2975.3995      0.41659574     0.17355201    -1.1134124      0.18107632   
      8600   288.26541     -1608.4524     -2976.9304     -2975.526       0.57968749     0.33603759    -1.0014591     -0.34698354   
      8700   298.92083      1353.9988     -2977.355      -2975.7203      0.74176087     0.55020919    -0.74109062    -0.86227705   
      8800   299.97274     -638.68301     -2977.766      -2975.9682      0.87950613     0.77353104    -0.50839929    -1.1555064    
      8900   300.66443     -279.62514     -2978.1476     -2976.262       0.99526406     0.99055054    -0.33059914    -1.261881     
      9000   290.44715      489.06352     -2978.4892     -2976.5918      1.0763797      1.1585932     -0.17871557    -1.3082755    
      9100   289.06733     -1063.4482     -2978.784      -2976.943       1.1174524      1.2486999     -0.037767225   -1.3120851    
      9200   297.63931      2664.6535     -2979.0202     -2977.3033      1.1127042      1.2381106      0.090936095   -1.2913777    
      9300   297.9983      -4684.428      -2979.1316     -2977.6563      1.0596342      1.1228247      0.20756305    -1.2867214    
      9400   285.14009      2779.1548     -2979.2804     -2977.9868      0.98034602     0.96107833     0.33668495    -1.2294268    
      9500   284.11569     -2437.5003     -2979.2918     -2978.2852      0.87286876     0.76189987     0.48407552    -1.1274969    
      9600   291.97193      2772.1396     -2979.2473     -2978.5402      0.74294711     0.55197041     0.67450455    -0.91152584   
      9700   292.59563     -3615.4496     -2979.0801     -2978.7442      0.59448857     0.35341666     0.91630006    -0.47180257   
      9800   296.1785       4869.2744     -2978.8849     -2978.891       0.43463281     0.18890568     1.1020846      0.093881572  
      9900   298.44745     -3587.7391     -2978.5978     -2978.9712      0.30680426     0.094128854    0.8532075     -0.19634913   
     10000   297.99863      1312.5643     -2978.3205     -2978.9854      0.27829395     0.077447522    0.60818263    -0.79004935   
Loop time of 15.3108 on 4 procs for 10000 steps with 864 atoms

Performance: 112.862 ns/day, 0.213 hours/ns, 653.136 timesteps/s, 564.309 katom-step/s
92.4% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 11.428     | 12.158     | 12.621     |  13.0 | 79.41
Neigh   | 0.0019158  | 0.0020708  | 0.002163   |   0.2 |  0.01
Comm    | 1.936      | 2.3948     | 3.0967     |  28.3 | 15.64
Output  | 0.0026067  | 0.0037308  | 0.0066123  |   2.7 |  0.02
Modify  | 0.44688    | 0.45929    | 0.47131    |   1.6 |  3.00
Other   |            | 0.2928     |            |       |  1.91

Nlocal:            216 ave         224 max         204 min
Histogram: 1 0 0 0 0 0 0 2 0 1
Nghost:           2147 ave        2159 max        2139 min
Histogram: 1 0 0 2 0 0 0 0 0 1
Neighs:        24185.8 ave       26045 max       21309 min
Histogram: 1 0 0 0 0 1 0 0 0 2

Total # of neighbors = 96743
Ave neighs/atom = 111.97106
Neighbor list builds = 1
Dangerous builds = 0

Total wall time: 0:00:15
